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CHEMBLOCK-ZINC04697976

 MMsINC code: MMs00570489
Type: Neutral
Formula: C17H22N2O4
SMILES:   O=C1NC(=O)N(C=C1C)COCCOCc1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2O4/c1-12-6-13(2)8-15(7-12)10-22-4-5-23-11-19-9-14(3)16(20)18-17(19)21/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=28.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.03053  SlogP: 2.51614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184867  Sterimol/B1: 2.13244  Sterimol/B2: 4.95898  Sterimol/B3: 5.26093
  Sterimol/B4: 6.82612  Sterimol/L: 14.9346 
 
 Surface and Volume Properties
  Accessible surface: 614.188  Positive charged surface: 416.261  Negative charged surface: 197.927  Volume: 312.625
  Hydrophobic surface: 473.947  Hydrophilic surface: 140.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.